Related papers: Ab initio self-trapped excitons
Twisted bilayers of two-dimensional (2D) materials have emerged as a highly tunable platform to study and engineer properties of excitons. However, the atomistic description of these properties has remained a significant challenge as a…
Excitons, bound electron-hole pairs, are responsible for strong optical resonances near the bandgap in low-dimensional materials and wide-bandgap insulators. Although current ab initio methods can accurately determine exciton energies and…
We investigate the dynamics of a dark-bright soliton in a harmonic potential using a mean-field approach via coupled nonlinear Schr\"odinger equations appropriate to multicomponent Bose-Einstein condensates. We use a modified perturbed…
Excitonic Bose-Einstein condensation (EBEC) has drawn increasing attention recently with the emergence of 2D materials. A general criterion for EBEC, as expected in an excitonic insulator (EI) state, is to have negative exciton formation…
Bootstrap embedding (BE) is a recently developed electronic structure method that has shown great success at treating electron correlation in molecules. Here, we extend BE to treat surfaces and solids where the wave function is represented…
We investigate the dynamics of the exciton formation and relaxation on a picosecond time scale following a pulsed photoexcitation of a semiconductor. The study is conducted in the framework of the density matrix theory complemented with the…
With gate-defined electrostatic traps fabricated on a double quantum well we are able to realize an optically active and voltage-tunable quantum dot confining individual, long-living, spatially indirect excitons. We study the transition…
Calculations combining first-principles electron-phonon ($e$-ph) interactions with the Boltzmann equation enable studies of ultrafast carrier and phonon dynamics. However, in materials with weak Coulomb screening, electrons and holes form…
We consider a Bose-Einstein condensate in a double-well potential undergoing a dynamical transition from the regime of Josephson oscillations to the regime of self-trapping. We analyze the statistical properties of the ground state (or the…
We study the optical response of VO2 in the M1 insulating phase using methods based on density functional theory in its most recent developments. We start from a hybrid functional approach which may be a good starting point to carry out…
In this review we demonstrate how the algebraic Bethe ansatz is used for the calculation of the energy spectra and form factors (operator matrix elements in the basis of Hamiltonian eigenstates) in exactly solvable quantum systems. As…
We investigate phase-dependent electronic and excitonic phenomena in monolayer Y2TeO2 MOenes in the 1T and 2H polymorphs using first-principles theory and an effective many-body framework. Phonon spectra and elastic stability criteria…
We study zero-temperature quantum fluctuations in harmonically trapped one-dimensional interacting Bose gases, using the self-consistent multiconfigurational time-dependent Hartree method. We define $phase$ $fluctuations$ from the full…
The solution of the Bethe-Salpeter equation within the framework of many-body perturbation theory has turned out to be a benchmark for ab-initio calculations of optical properties of semiconductors and insulators. Commonly, however, the…
Photon-induced electronic excitations are ubiquitously observed in organic chromophore. In this context, we present a simple, alternative time-independent DFT procedure, for computation of single-particle excitation energies, in particular,…
Fast and accurate predictions of the spatiotemporal distributions of temperature are crucial to the multi-scale thermal management and safe operation of microelectronic devices. To realize it, an efficient semi-implicit Lax-Wendroff kinetic…
Excitonic insulators conduct neither electrons nor holes but bound electron-hole pairs, excitons. Unfortunately, it is not possible to inject and detect the electron and hole currents independently within a single semiconducting layer.…
We consider the fluctuations in atom number that occur within finite-sized measurement cells in a trapped Bose-Einstein condensate (BEC). This approximates the fluctuation measurements made in current experiments with finite resolution in…
Theory of exciton fine structure in semiconductor quantum dots and its dependence on quantum dot anisotropy and external lateral electric field is presented. The effective exciton Hamiltonian including long range electron-hole exchange…
We present a self-consistent Maxwell-Bloch theory to analytically study the interaction between a nanostructure consisting of a metal nanoparticle and a monolayer of transition metal dichalcogenide. For the combined system, we identify an…